CID 471350

(2s)-n-[(1s,2r)-3-[benzenesulfonyl(butyl)amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-3-methylsulfonyl-propanamide

Structural Information

Molecular Formula
C25H36N2O6S2
SMILES
CCCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)CS(=O)(=O)C)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C25H36N2O6S2/c1-4-5-16-27(35(32,33)22-14-10-7-11-15-22)18-24(28)23(17-21-12-8-6-9-13-21)26-25(29)20(2)19-34(3,30)31/h6-15,20,23-24,28H,4-5,16-19H2,1-3H3,(H,26,29)/t20-,23+,24-/m1/s1
InChIKey
HTZHJAIYYPNWEF-FGCOXFRFSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

524.2015 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.20878 222.3
[M+Na]+ 547.19072 220.7
[M-H]- 523.19422 225.5
[M+NH4]+ 542.23532 226.3
[M+K]+ 563.16466 216.8
[M+H-H2O]+ 507.19876 212.9
[M+HCOO]- 569.19970 228.0
[M+CH3COO]- 583.21535 244.5
[M+Na-2H]- 545.17617 221.8
[M]+ 524.20095 227.1
[M]- 524.20205 227.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe